N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide

C53H61FN2O7S — CID 5236183

About N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide

N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide (PubChem CID 5236183) has the molecular formula C53H61FN2O7S and a molecular weight of 889.14 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide
• PubChem CID: 5236183
• Molecular Formula: C53H61FN2O7S
• Molecular Weight: 889.14 g/mol
• Exact Mass: 888.42
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide
• SMILES: C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc(F)cc1)C(=O)C1CC1)C32
• InChI: InChI=1S/C53H61FN2O7S/c1-2-29-61-53-49(56(52(59)39-21-22-39)35-37-19-23-41(54)24-20-37)34-47(55-62-36-38-13-5-3-6-14-38)45-32-40(15-9-11-27-57)44(18-10-12-28-58)50(51(45)53)46-33-42(25-26-48(46)63-53)60-30-31-64-43-16-7-4-8-17-43/h2-8,13-14,16-17,19-20,23-26,32-33,39-40,44,49-51,57-58H,1,9-12,15,18,21-22,27-31,34-36H2
• InChIKey: IPDGODNWCZJLLV-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.14
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide (CID 5236183) is N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide is C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc(F)cc1)C(=O)C1CC1)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide?

The InChIKey is IPDGODNWCZJLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61FN2O7S/c1-2-29-61-53-49(56(52(59)39-21-22-39)35-37-19-23-41(54)24-20-37)34-47(55-62-36-38-13-5-3-6-14-38)45-32-40(15-9-11-27-57)44(18-10-12-28-58)50(51(45)53)46-33-42(25-26-48(46)63-53)60-30-31-64-43-16-7-4-8-17-43/h2-8,13-14,16-17,19-20,23-26,32-33,39-40,44,49-51,57-58H,1,9-12,15,18,21-22,27-31,34-36H2.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide?

N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide has a molecular weight of 889.14 g/mol, XLogP of 10.27, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide is sourced from PubChem (CID 5236183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).